Gaussian Correlation Functions: Twohyphen;Electron Systems

摘要

The correlated molecular orbital method is applied to the He isoelectronic sequence and H2using a Gaussian basis set to explore the possible use of Gaussian basis function in wavefunctions containing explicit electron correlation for larger systems. The wavefunctions are analyzed in terms of the change in the electronhyphen;pair distribution and a comparison of the Coulomb holes is made for the atomic cases. The dependence of the correlation improvement on the accuracy of the orbital functions is discussed.General formulas for Gaussian correlation integrals also are included.